(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid

C20H31N3O8 — CID 90003884

IUPAC(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C[C@H](N)C(=O)O)C(=O)O.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4.C6H11NO4/c15-9-5-4-8-12(13(17)18)16-14(19)20-10-11-6-2-1-3-7-11;1-3(5(8)9)2-4(7)6(10)11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18);3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t12-;3?,4-/m00/s1
InChIKeyYYPJQZWSFYCFMC-JDLNHQCRSA-N
MW441.48 g/mol
LogP1.00
Rot. Bonds12

About (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 90003884) has the molecular formula C20H31N3O8 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID90003884
Molecular FormulaC20H31N3O8
Molecular Weight441.48 g/mol
Exact Mass441.21
IUPAC Name(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C[C@H](N)C(=O)O)C(=O)O.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4.C6H11NO4/c15-9-5-4-8-12(13(17)18)16-14(19)20-10-11-6-2-1-3-7-11;1-3(5(8)9)2-4(7)6(10)11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18);3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t12-;3?,4-/m00/s1
InChIKeyYYPJQZWSFYCFMC-JDLNHQCRSA-N
XLogP1.00
TPSA202.27 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 102508549
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
8-oxo-2-(phenylmethoxycarbonylamino)-8-propan-2-yloxyoctanoic acid
CID 102124375
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 90003884) is (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid is CC(C[C@H](N)C(=O)O)C(=O)O.NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is YYPJQZWSFYCFMC-JDLNHQCRSA-N. The full InChI is InChI=1S/C14H20N2O4.C6H11NO4/c15-9-5-4-8-12(13(17)18)16-14(19)20-10-11-6-2-1-3-7-11;1-3(5(8)9)2-4(7)6(10)11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18);3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t12-;3?,4-/m00/s1.
What are the key properties of (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 441.48 g/mol, XLogP of 1.00, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 90003884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).