(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid

C10H19N3O4 — CID 119942919

IUPAC(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid
SMILESCCCCC(NC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19N3O4/c1-3-4-5-7(13-10(11)17)8(14)12-6(2)9(15)16/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H3,11,13,17)/t6-,7?/m0/s1
InChIKeyXEEBNGHGUQTUPW-PKPIPKONSA-N
MW245.28 g/mol
LogP-0.20
Rot. Bonds7

About (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid

(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid (PubChem CID 119942919) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid
PubChem CID119942919
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid
SMILESCCCCC(NC(N)=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19N3O4/c1-3-4-5-7(13-10(11)17)8(14)12-6(2)9(15)16/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H3,11,13,17)/t6-,7?/m0/s1
InChIKeyXEEBNGHGUQTUPW-PKPIPKONSA-N
XLogP-0.20
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-(carbamoylamino)hexanamide;hydrochloride
CID 120508848
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
(2R)-2-[(5-amino-2-methylpentanoyl)amino]propanoic acid
CID 103868754
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
CID 4646439
(2R)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoic acid;(2R)-2-aminopropanoic acid
CID 20637825
2-[[6-amino-2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]hexanoyl]amino]propanoic acid
CID 22656687
(2R)-2-(carbamoylamino)-N-cyclopentylhexanamide
CID 94202974
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid (CID 119942919) is (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid is CCCCC(NC(N)=O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid?
The InChIKey is XEEBNGHGUQTUPW-PKPIPKONSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-3-4-5-7(13-10(11)17)8(14)12-6(2)9(15)16/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H3,11,13,17)/t6-,7?/m0/s1.
What are the key properties of (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid?
(2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of -0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(carbamoylamino)hexanoylamino]propanoic acid is sourced from PubChem (CID 119942919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).