(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C25H32ClN3O6 — CID 155989600

IUPAC(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(Cl)ccc1OC[C@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C25H32ClN3O6/c1-14(2)21(24(32)29-22(15(3)30)25(33)34)28-23(31)19-12-17(26)9-10-20(19)35-13-18(27)11-16-7-5-4-6-8-16/h4-10,12,14-15,18,21-22,30H,11,13,27H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t15-,18-,21+,22+/m1/s1
InChIKeyGGBHDJBVBOZDFI-ALALXSPKSA-N
MW506.00 g/mol
LogP1.99
Rot. Bonds12

About (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 155989600) has the molecular formula C25H32ClN3O6 and a molecular weight of 506.00 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID155989600
Molecular FormulaC25H32ClN3O6
Molecular Weight506.00 g/mol
Exact Mass505.20
IUPAC Name(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(Cl)ccc1OC[C@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C25H32ClN3O6/c1-14(2)21(24(32)29-22(15(3)30)25(33)34)28-23(31)19-12-17(26)9-10-20(19)35-13-18(27)11-16-7-5-4-6-8-16/h4-10,12,14-15,18,21-22,30H,11,13,27H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t15-,18-,21+,22+/m1/s1
InChIKeyGGBHDJBVBOZDFI-ALALXSPKSA-N
XLogP1.99
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989535
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 155989574
(2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 155989604
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989573
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989530
(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 155989704
(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 155989581
(2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 155989679
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoic acid
CID 54368898
2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155989559
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 155989600) is (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CC(C)[C@H](NC(=O)c1cc(Cl)ccc1OC[C@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is GGBHDJBVBOZDFI-ALALXSPKSA-N. The full InChI is InChI=1S/C25H32ClN3O6/c1-14(2)21(24(32)29-22(15(3)30)25(33)34)28-23(31)19-12-17(26)9-10-20(19)35-13-18(27)11-16-7-5-4-6-8-16/h4-10,12,14-15,18,21-22,30H,11,13,27H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t15-,18-,21+,22+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 506.00 g/mol, XLogP of 1.99, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 155989600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).