(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid

C22H27N3O7 — CID 90916420

IUPAC(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
SMILESNCCC[C@@](N)(C(=O)N[C@@H](Cc1ccc(O)cc1O)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O7/c23-10-4-9-22(24,21(31)32-13-14-5-2-1-3-6-14)20(30)25-17(19(28)29)11-15-7-8-16(26)12-18(15)27/h1-3,5-8,12,17,26-27H,4,9-11,13,23-24H2,(H,25,30)(H,28,29)/t17-,22+/m0/s1
InChIKeyFDKNVXAYHRWVQS-HTAPYJJXSA-N
MW445.47 g/mol
LogP0.39
Rot. Bonds11

About (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid (PubChem CID 90916420) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
PubChem CID90916420
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
SMILESNCCC[C@@](N)(C(=O)N[C@@H](Cc1ccc(O)cc1O)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O7/c23-10-4-9-22(24,21(31)32-13-14-5-2-1-3-6-14)20(30)25-17(19(28)29)11-15-7-8-16(26)12-18(15)27/h1-3,5-8,12,17,26-27H,4,9-11,13,23-24H2,(H,25,30)(H,28,29)/t17-,22+/m0/s1
InChIKeyFDKNVXAYHRWVQS-HTAPYJJXSA-N
XLogP0.39
TPSA185.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
CID 23652152
(2S)-2-[[(2S)-2,4-diamino-4-oxo-2-phenylmethoxycarbonylbutanoyl]amino]-3-phenylpropanoic acid
CID 70432982
(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 57123967
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588071
benzyl (2S,4S)-2-amino-2-[3-(diaminomethylideneamino)propyl]-5-(4-hydroxyphenyl)-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 22851684
(2R)-2-[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66963540
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 91615653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid (CID 90916420) is (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid is NCCC[C@@](N)(C(=O)N[C@@H](Cc1ccc(O)cc1O)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
The InChIKey is FDKNVXAYHRWVQS-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H27N3O7/c23-10-4-9-22(24,21(31)32-13-14-5-2-1-3-6-14)20(30)25-17(19(28)29)11-15-7-8-16(26)12-18(15)27/h1-3,5-8,12,17,26-27H,4,9-11,13,23-24H2,(H,25,30)(H,28,29)/t17-,22+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid?
(2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid has a molecular weight of 445.47 g/mol, XLogP of 0.39, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2,5-diamino-2-phenylmethoxycarbonylpentanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 90916420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).