(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid

C26H29F2N3O8 — CID 10745227

IUPAC(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(C(F)(F)C(=O)O)cc2)NC(C)=O)cc1
InChIInChI=1S/C26H29F2N3O8/c1-15(32)30-21(13-16-3-7-18(8-4-16)26(27,28)25(37)38)24(36)31-20(11-12-22(33)34)23(35)29-14-17-5-9-19(39-2)10-6-17/h3-10,20-21H,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)/t20-,21-/m0/s1
InChIKeyWSVHACORWLFNHG-SFTDATJTSA-N
MW549.53 g/mol
LogP1.58
Rot. Bonds14

About (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 10745227) has the molecular formula C26H29F2N3O8 and a molecular weight of 549.53 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
PubChem CID10745227
Molecular FormulaC26H29F2N3O8
Molecular Weight549.53 g/mol
Exact Mass549.19
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(C(F)(F)C(=O)O)cc2)NC(C)=O)cc1
InChIInChI=1S/C26H29F2N3O8/c1-15(32)30-21(13-16-3-7-18(8-4-16)26(27,28)25(37)38)24(36)31-20(11-12-22(33)34)23(35)29-14-17-5-9-19(39-2)10-6-17/h3-10,20-21H,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)/t20-,21-/m0/s1
InChIKeyWSVHACORWLFNHG-SFTDATJTSA-N
XLogP1.58
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 123411994
5-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[carboxy(difluoro)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 18715491
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 21147885
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10483007

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid (CID 10745227) is (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid is COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(C(F)(F)C(=O)O)cc2)NC(C)=O)cc1.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is WSVHACORWLFNHG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H29F2N3O8/c1-15(32)30-21(13-16-3-7-18(8-4-16)26(27,28)25(37)38)24(36)31-20(11-12-22(33)34)23(35)29-14-17-5-9-19(39-2)10-6-17/h3-10,20-21H,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,36)(H,33,34)(H,37,38)/t20-,21-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 549.53 g/mol, XLogP of 1.58, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 10745227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).