(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid

C30H56N6O7 — CID 134167243

IUPAC(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCNC(C)(C)C)C(=O)O
InChIInChI=1S/C30H56N6O7/c1-19(2)25(36-24(39)18-29(4,5)6)27(41)34-20(3)26(40)32-16-13-23(38)35-21(28(42)43)12-10-11-15-31-22(37)14-17-33-30(7,8)9/h19-21,25,33H,10-18H2,1-9H3,(H,31,37)(H,32,40)(H,34,41)(H,35,38)(H,36,39)(H,42,43)/t20-,21-,25-/m0/s1
InChIKeyTUEMVKYMMSTHNE-WATLYSKOSA-N
MW612.81 g/mol
LogP1.21
Rot. Bonds19

About (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid

(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 134167243) has the molecular formula C30H56N6O7 and a molecular weight of 612.81 g/mol. Its IUPAC name is (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid
PubChem CID134167243
Molecular FormulaC30H56N6O7
Molecular Weight612.81 g/mol
Exact Mass612.42
IUPAC Name(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)CC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCNC(C)(C)C)C(=O)O
InChIInChI=1S/C30H56N6O7/c1-19(2)25(36-24(39)18-29(4,5)6)27(41)34-20(3)26(40)32-16-13-23(38)35-21(28(42)43)12-10-11-15-31-22(37)14-17-33-30(7,8)9/h19-21,25,33H,10-18H2,1-9H3,(H,31,37)(H,32,40)(H,34,41)(H,35,38)(H,36,39)(H,42,43)/t20-,21-,25-/m0/s1
InChIKeyTUEMVKYMMSTHNE-WATLYSKOSA-N
XLogP1.21
TPSA194.83 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 51.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid
CID 146580229
(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid
CID 107835658
(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
CID 61174193
(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
CID 134175354
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10686752
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
2-[[1-carboxy-5-[[8-[[1-(4-formamidobutylamino)-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175746026
(2R)-2-[3-(tert-butylamino)propanoylamino]-4-methylpentanoic acid
CID 78975548
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
3-(tert-butylamino)-N-(4-methylpentyl)propanamide
CID 61044511
2-[3-(tert-butylamino)propanoylamino]-3-methylbutanamide
CID 106345043
(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid (CID 134167243) is (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid is CC(C)[C@H](NC(=O)CC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCNC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid?
The InChIKey is TUEMVKYMMSTHNE-WATLYSKOSA-N. The full InChI is InChI=1S/C30H56N6O7/c1-19(2)25(36-24(39)18-29(4,5)6)27(41)34-20(3)26(40)32-16-13-23(38)35-21(28(42)43)12-10-11-15-31-22(37)14-17-33-30(7,8)9/h19-21,25,33H,10-18H2,1-9H3,(H,31,37)(H,32,40)(H,34,41)(H,35,38)(H,36,39)(H,42,43)/t20-,21-,25-/m0/s1.
What are the key properties of (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid?
(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 612.81 g/mol, XLogP of 1.21, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 134167243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).