[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid

C14H26N4O7 — CID 57143995

IUPAC[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
SMILESNCCCC[C@H](NC(=O)O)C(=O)OC(=O)[C@H](CCCCN)NC(=O)O
InChIInChI=1S/C14H26N4O7/c15-7-3-1-5-9(17-13(21)22)11(19)25-12(20)10(18-14(23)24)6-2-4-8-16/h9-10,17-18H,1-8,15-16H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeySDYPRBYZIXRWDU-UWVGGRQHSA-N
MW362.38 g/mol
LogP-0.41
Rot. Bonds12

About [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid

[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid (PubChem CID 57143995) has the molecular formula C14H26N4O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
PubChem CID57143995
Molecular FormulaC14H26N4O7
Molecular Weight362.38 g/mol
Exact Mass362.18
IUPAC Name[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
SMILESNCCCC[C@H](NC(=O)O)C(=O)OC(=O)[C@H](CCCCN)NC(=O)O
InChIInChI=1S/C14H26N4O7/c15-7-3-1-5-9(17-13(21)22)11(19)25-12(20)10(18-14(23)24)6-2-4-8-16/h9-10,17-18H,1-8,15-16H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeySDYPRBYZIXRWDU-UWVGGRQHSA-N
XLogP-0.41
TPSA194.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-6-amino-1-aminooxy-1-oxohexan-2-yl]carbamic acid
CID 174400939
carbamoyl (2S)-2-acetamido-6-aminohexanoate
CID 57200276
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate
CID 87745937
amino 2-acetamido-6-aminohexanoate
CID 89268103
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate
CID 91169024
methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
CID 56990852
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid (CID 57143995) is [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid is NCCCC[C@H](NC(=O)O)C(=O)OC(=O)[C@H](CCCCN)NC(=O)O.
What is the InChIKey of [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid?
The InChIKey is SDYPRBYZIXRWDU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N4O7/c15-7-3-1-5-9(17-13(21)22)11(19)25-12(20)10(18-14(23)24)6-2-4-8-16/h9-10,17-18H,1-8,15-16H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1.
What are the key properties of [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid?
[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid has a molecular weight of 362.38 g/mol, XLogP of -0.41, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 57143995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).