(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C19H27ClN4O7 — CID 155989581

IUPAC(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H27ClN4O7/c1-9(21)8-31-14-5-3-11(20)7-12(14)17(27)23-13(4-6-15(22)26)18(28)24-16(10(2)25)19(29)30/h3,5,7,9-10,13,16,25H,4,6,8,21H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)(H,29,30)/t9-,10-,13+,16+/m1/s1
InChIKeyGIMSMWBPMINIGG-MWRCMHLZSA-N
MW458.90 g/mol
LogP-0.62
Rot. Bonds12

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

(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 155989581) has the molecular formula C19H27ClN4O7 and a molecular weight of 458.90 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID155989581
Molecular FormulaC19H27ClN4O7
Molecular Weight458.90 g/mol
Exact Mass458.16
IUPAC Name(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H27ClN4O7/c1-9(21)8-31-14-5-3-11(20)7-12(14)17(27)23-13(4-6-15(22)26)18(28)24-16(10(2)25)19(29)30/h3,5,7,9-10,13,16,25H,4,6,8,21H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)(H,29,30)/t9-,10-,13+,16+/m1/s1
InChIKeyGIMSMWBPMINIGG-MWRCMHLZSA-N
XLogP-0.62
TPSA194.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 155989679
(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)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 110162776
(2S)-5-amino-2-[(5-chloro-2-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 29054204
(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989600
(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)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989530
(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 25003874
(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 145457199
2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18223915
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18294343

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 155989581) is (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is GIMSMWBPMINIGG-MWRCMHLZSA-N. The full InChI is InChI=1S/C19H27ClN4O7/c1-9(21)8-31-14-5-3-11(20)7-12(14)17(27)23-13(4-6-15(22)26)18(28)24-16(10(2)25)19(29)30/h3,5,7,9-10,13,16,25H,4,6,8,21H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)(H,29,30)/t9-,10-,13+,16+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 458.90 g/mol, XLogP of -0.62, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 155989581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).