(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid

C14H19N3O5 — CID 90775747

IUPAC(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(OC(=O)CN)cc1)C(=O)O
InChIInChI=1S/C14H19N3O5/c1-8(14(20)21)17-13(19)11(16)6-9-2-4-10(5-3-9)22-12(18)7-15/h2-5,8,11H,6-7,15-16H2,1H3,(H,17,19)(H,20,21)/t8-,11-/m0/s1
InChIKeyYBDYSJHILCSSPM-KWQFWETISA-N
MW309.32 g/mol
LogP-0.99
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid (PubChem CID 90775747) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid
PubChem CID90775747
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(OC(=O)CN)cc1)C(=O)O
InChIInChI=1S/C14H19N3O5/c1-8(14(20)21)17-13(19)11(16)6-9-2-4-10(5-3-9)22-12(18)7-15/h2-5,8,11H,6-7,15-16H2,1H3,(H,17,19)(H,20,21)/t8-,11-/m0/s1
InChIKeyYBDYSJHILCSSPM-KWQFWETISA-N
XLogP-0.99
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
(2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid
CID 168763802
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 61245571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid (CID 90775747) is (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccc(OC(=O)CN)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The InChIKey is YBDYSJHILCSSPM-KWQFWETISA-N. The full InChI is InChI=1S/C14H19N3O5/c1-8(14(20)21)17-13(19)11(16)6-9-2-4-10(5-3-9)22-12(18)7-15/h2-5,8,11H,6-7,15-16H2,1H3,(H,17,19)(H,20,21)/t8-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid has a molecular weight of 309.32 g/mol, XLogP of -0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 90775747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).