(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid

C17H32N2O5 — CID 59816523

IUPAC(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H32N2O5/c1-6-12(2)14(15(21)22)19-13(20)10-8-7-9-11-18-16(23)24-17(3,4)5/h12,14H,6-11H2,1-5H3,(H,18,23)(H,19,20)(H,21,22)/t12?,14-/m0/s1
InChIKeyUSPJPFJNAXQXDV-PYMCNQPYSA-N
MW344.45 g/mol
LogP2.69
Rot. Bonds10

About (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid

(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid (PubChem CID 59816523) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid
PubChem CID59816523
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Name(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H32N2O5/c1-6-12(2)14(15(21)22)19-13(20)10-8-7-9-11-18-16(23)24-17(3,4)5/h12,14H,6-11H2,1-5H3,(H,18,23)(H,19,20)(H,21,22)/t12?,14-/m0/s1
InChIKeyUSPJPFJNAXQXDV-PYMCNQPYSA-N
XLogP2.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid (CID 59816523) is (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid?
The InChIKey is USPJPFJNAXQXDV-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-6-12(2)14(15(21)22)19-13(20)10-8-7-9-11-18-16(23)24-17(3,4)5/h12,14H,6-11H2,1-5H3,(H,18,23)(H,19,20)(H,21,22)/t12?,14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid?
(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid is sourced from PubChem (CID 59816523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).