(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid

C9H19N3O3 — CID 54238921

IUPAC(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CCCCN)C(=O)O
InChIInChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m0/s1
InChIKeyQOOWRKBDDXQRHC-NKWVEPMBSA-N
MW217.27 g/mol
LogP-0.97
Rot. Bonds7

About (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid (PubChem CID 54238921) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
PubChem CID54238921
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](N)CCCCN)C(=O)O
InChIInChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m0/s1
InChIKeyQOOWRKBDDXQRHC-NKWVEPMBSA-N
XLogP-0.97
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
2-(2-aminopropanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 71340750
(4S)-5-[[(1R)-1-carboxyethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 10360239
2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18303145
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 175780247
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 25142509
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18304098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid (CID 54238921) is (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid?
The InChIKey is QOOWRKBDDXQRHC-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid has a molecular weight of 217.27 g/mol, XLogP of -0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid is sourced from PubChem (CID 54238921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).