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

C20H39N5O5 — CID 146580229

IUPAC(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid
SMILESCN[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCNC(C)(C)C)C(=O)O
InChIInChI=1S/C20H39N5O5/c1-14(21-5)18(28)23-12-9-17(27)25-15(19(29)30)8-6-7-11-22-16(26)10-13-24-20(2,3)4/h14-15,21,24H,6-13H2,1-5H3,(H,22,26)(H,23,28)(H,25,27)(H,29,30)/t14-,15-/m0/s1
InChIKeyUNJFRRINBWGPLH-GJZGRUSLSA-N
MW429.56 g/mol
LogP-0.27
Rot. Bonds15

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

(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 146580229) has the molecular formula C20H39N5O5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid
PubChem CID146580229
Molecular FormulaC20H39N5O5
Molecular Weight429.56 g/mol
Exact Mass429.30
IUPAC Name(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid
SMILESCN[C@@H](C)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCNC(C)(C)C)C(=O)O
InChIInChI=1S/C20H39N5O5/c1-14(21-5)18(28)23-12-9-17(27)25-15(19(29)30)8-6-7-11-22-16(26)10-13-24-20(2,3)4/h14-15,21,24H,6-13H2,1-5H3,(H,22,26)(H,23,28)(H,25,27)(H,29,30)/t14-,15-/m0/s1
InChIKeyUNJFRRINBWGPLH-GJZGRUSLSA-N
XLogP-0.27
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-2-[3-(tert-butylamino)propanoylamino]hexanedioic acid
CID 107835658
3-(tert-butylamino)-N-(4-methylpentyl)propanamide
CID 61044511
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
(2R)-2-[3-(tert-butylamino)propanoylamino]-4-methylpentanoic acid
CID 78975548
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid
CID 126757815
(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019
5-[[(1S)-1-carboxy-4-[[(5S)-6-dimethylphosphanyl-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2,4,4-trimethyl-5-oxopentanoic acid
CID 166960953

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid (CID 146580229) is (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid is CN[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-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid?
The InChIKey is UNJFRRINBWGPLH-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H39N5O5/c1-14(21-5)18(28)23-12-9-17(27)25-15(19(29)30)8-6-7-11-22-16(26)10-13-24-20(2,3)4/h14-15,21,24H,6-13H2,1-5H3,(H,22,26)(H,23,28)(H,25,27)(H,29,30)/t14-,15-/m0/s1.
What are the key properties of (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid?
(2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 429.56 g/mol, XLogP of -0.27, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-(tert-butylamino)propanoylamino]-2-[3-[[(2S)-2-(methylamino)propanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 146580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).