(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid

C26H33N3O7 — CID 57154475

IUPAC(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCN(CC)C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C26H33N3O7/c1-3-29(4-2)22(30)16-21(28-26(35)36-17-19-13-9-6-10-14-19)24(32)27-20(23(31)25(33)34)15-18-11-7-5-8-12-18/h5-14,20-21,23,31H,3-4,15-17H2,1-2H3,(H,27,32)(H,28,35)(H,33,34)/t20-,21-,23-/m0/s1
InChIKeyMHKASHGFVJMGRT-FUDKSRODSA-N
MW499.56 g/mol
LogP1.71
Rot. Bonds13

About (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid

(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 57154475) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID57154475
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCN(CC)C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C26H33N3O7/c1-3-29(4-2)22(30)16-21(28-26(35)36-17-19-13-9-6-10-14-19)24(32)27-20(23(31)25(33)34)15-18-11-7-5-8-12-18/h5-14,20-21,23,31H,3-4,15-17H2,1-2H3,(H,27,32)(H,28,35)(H,33,34)/t20-,21-,23-/m0/s1
InChIKeyMHKASHGFVJMGRT-FUDKSRODSA-N
XLogP1.71
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025
(2R,3S)-2-hydroxy-4-(4-methylsulfonylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22845821
benzyl N-[4-amino-1-[[4-[[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 20978809
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 102226946
4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70535208

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 57154475) is (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCN(CC)C(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is MHKASHGFVJMGRT-FUDKSRODSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-3-29(4-2)22(30)16-21(28-26(35)36-17-19-13-9-6-10-14-19)24(32)27-20(23(31)25(33)34)15-18-11-7-5-8-12-18/h5-14,20-21,23,31H,3-4,15-17H2,1-2H3,(H,27,32)(H,28,35)(H,33,34)/t20-,21-,23-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid?
(2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 499.56 g/mol, XLogP of 1.71, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-4-(diethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 57154475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).