(2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C18H25ClN4O7 — CID 110162776

IUPAC(2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C18H25ClN4O7/c1-9(20)8-30-14-6-10(19)2-3-11(14)16(26)22-12(4-5-15(21)25)17(27)23-13(7-24)18(28)29/h2-3,6,9,12-13,24H,4-5,7-8,20H2,1H3,(H2,21,25)(H,22,26)(H,23,27)(H,28,29)/t9-,12+,13+/m1/s1
InChIKeyPDKMKXZYTIDKMT-ICCXJUOJSA-N
MW444.87 g/mol
LogP-1.01
Rot. Bonds12

About (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 110162776) has the molecular formula C18H25ClN4O7 and a molecular weight of 444.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID110162776
Molecular FormulaC18H25ClN4O7
Molecular Weight444.87 g/mol
Exact Mass444.14
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C18H25ClN4O7/c1-9(20)8-30-14-6-10(19)2-3-11(14)16(26)22-12(4-5-15(21)25)17(27)23-13(7-24)18(28)29/h2-3,6,9,12-13,24H,4-5,7-8,20H2,1H3,(H2,21,25)(H,22,26)(H,23,27)(H,28,29)/t9-,12+,13+/m1/s1
InChIKeyPDKMKXZYTIDKMT-ICCXJUOJSA-N
XLogP-1.01
TPSA194.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 5-1.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 155989581
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989495
(2S)-5-amino-2-[[(2R)-2-[(2-amino-5-chlorobenzoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 25003874
(2S)-5-amino-2-[(5-chloro-2-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 29054204
(2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 155989604
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
(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-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989573
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18747627
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145454089
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22705043

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 110162776) is (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is C[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is PDKMKXZYTIDKMT-ICCXJUOJSA-N. The full InChI is InChI=1S/C18H25ClN4O7/c1-9(20)8-30-14-6-10(19)2-3-11(14)16(26)22-12(4-5-15(21)25)17(27)23-13(7-24)18(28)29/h2-3,6,9,12-13,24H,4-5,7-8,20H2,1H3,(H2,21,25)(H,22,26)(H,23,27)(H,28,29)/t9-,12+,13+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 444.87 g/mol, XLogP of -1.01, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 110162776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).