carbamoyl (2S)-2-acetamido-6-aminohexanoate

C9H17N3O4 — CID 57200276

IUPACcarbamoyl (2S)-2-acetamido-6-aminohexanoate
SMILESCC(=O)N[C@@H](CCCCN)C(=O)OC(N)=O
InChIInChI=1S/C9H17N3O4/c1-6(13)12-7(4-2-3-5-10)8(14)16-9(11)15/h7H,2-5,10H2,1H3,(H2,11,15)(H,12,13)/t7-/m0/s1
InChIKeyUXSFIRMEGNLROP-ZETCQYMHSA-N
MW231.25 g/mol
LogP-0.76
Rot. Bonds6

About carbamoyl (2S)-2-acetamido-6-aminohexanoate

carbamoyl (2S)-2-acetamido-6-aminohexanoate (PubChem CID 57200276) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is carbamoyl (2S)-2-acetamido-6-aminohexanoate.

Molecular Properties

Compound Namecarbamoyl (2S)-2-acetamido-6-aminohexanoate
PubChem CID57200276
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Namecarbamoyl (2S)-2-acetamido-6-aminohexanoate
SMILESCC(=O)N[C@@H](CCCCN)C(=O)OC(N)=O
InChIInChI=1S/C9H17N3O4/c1-6(13)12-7(4-2-3-5-10)8(14)16-9(11)15/h7H,2-5,10H2,1H3,(H2,11,15)(H,12,13)/t7-/m0/s1
InChIKeyUXSFIRMEGNLROP-ZETCQYMHSA-N
XLogP-0.76
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbamoyl (2S)-2-acetamido-6-aminohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

amino 2-acetamido-6-aminohexanoate
CID 89268103
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
2-acetamido-6-aminohexanamide;hydrochloride
CID 74765100
butyl 2-acetamido-6-aminohexanoate
CID 527831
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
acetyl (2S)-6-amino-2-(ethanethioylamino)hexanoate
CID 87745937
[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
CID 57143995
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
CID 157010257
CID 157010257
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
methyl 2-acetamidooctanoate
CID 6429509

Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S)-2-acetamido-6-aminohexanoate?
The IUPAC name of carbamoyl (2S)-2-acetamido-6-aminohexanoate (CID 57200276) is carbamoyl (2S)-2-acetamido-6-aminohexanoate.
What is the SMILES notation for carbamoyl (2S)-2-acetamido-6-aminohexanoate?
The canonical SMILES for carbamoyl (2S)-2-acetamido-6-aminohexanoate is CC(=O)N[C@@H](CCCCN)C(=O)OC(N)=O.
What is the InChIKey of carbamoyl (2S)-2-acetamido-6-aminohexanoate?
The InChIKey is UXSFIRMEGNLROP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-6(13)12-7(4-2-3-5-10)8(14)16-9(11)15/h7H,2-5,10H2,1H3,(H2,11,15)(H,12,13)/t7-/m0/s1.
What are the key properties of carbamoyl (2S)-2-acetamido-6-aminohexanoate?
carbamoyl (2S)-2-acetamido-6-aminohexanoate has a molecular weight of 231.25 g/mol, XLogP of -0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (2S)-2-acetamido-6-aminohexanoate is sourced from PubChem (CID 57200276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).