(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid

C17H24N2O5 — CID 71421892

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](COC(=O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-12(18)16(21)19-14(17(22)23)11-24-15(20)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11,18H2,1H3,(H,19,21)(H,22,23)/t12-,14-/m0/s1
InChIKeyBJAZHPBEYPIEGX-JSGCOSHPSA-N
MW336.39 g/mol
LogP0.86
Rot. Bonds10

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid (PubChem CID 71421892) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid
PubChem CID71421892
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](COC(=O)CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-12(18)16(21)19-14(17(22)23)11-24-15(20)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11,18H2,1H3,(H,19,21)(H,22,23)/t12-,14-/m0/s1
InChIKeyBJAZHPBEYPIEGX-JSGCOSHPSA-N
XLogP0.86
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-aminobutanoyloxy)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
CID 71421891
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
[2-amino-3-(4-phenylbutanoyloxy)propyl] 4-phenylbutanoate
CID 71612733
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
2-methylnonyl 9-phenylnonanoate
CID 153439717
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate
CID 70251428
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
[2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethoxy]-2-oxoethyl]azaniumylideneazanide
CID 163147707
2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
CID 141279539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid (CID 71421892) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid is C[C@H](N)C(=O)N[C@@H](COC(=O)CCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid?
The InChIKey is BJAZHPBEYPIEGX-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12(18)16(21)19-14(17(22)23)11-24-15(20)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11,18H2,1H3,(H,19,21)(H,22,23)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 0.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid is sourced from PubChem (CID 71421892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).