(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid

C15H23N3O9 — CID 148663177

IUPAC(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid
SMILESNC(=O)C[C@H](CC(=O)C[C@@H](CC(=O)O)C(=O)O)C(=O)NCC(=O)[C@@H](N)CO
InChIInChI=1S/C15H23N3O9/c16-10(6-19)11(21)5-18-14(25)7(3-12(17)22)1-9(20)2-8(15(26)27)4-13(23)24/h7-8,10,19H,1-6,16H2,(H2,17,22)(H,18,25)(H,23,24)(H,26,27)/t7-,8-,10-/m0/s1
InChIKeyNOEZFRXYMGBEES-NRPADANISA-N
MW389.36 g/mol
LogP-2.99
Rot. Bonds14

About (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid

(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid (PubChem CID 148663177) has the molecular formula C15H23N3O9 and a molecular weight of 389.36 g/mol. Its IUPAC name is (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid
PubChem CID148663177
Molecular FormulaC15H23N3O9
Molecular Weight389.36 g/mol
Exact Mass389.14
IUPAC Name(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid
SMILESNC(=O)C[C@H](CC(=O)C[C@@H](CC(=O)O)C(=O)O)C(=O)NCC(=O)[C@@H](N)CO
InChIInChI=1S/C15H23N3O9/c16-10(6-19)11(21)5-18-14(25)7(3-12(17)22)1-9(20)2-8(15(26)27)4-13(23)24/h7-8,10,19H,1-6,16H2,(H2,17,22)(H,18,25)(H,23,24)(H,26,27)/t7-,8-,10-/m0/s1
InChIKeyNOEZFRXYMGBEES-NRPADANISA-N
XLogP-2.99
TPSA227.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.36
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
CID 159122174
(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
CID 158794002
2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
CID 89042288
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897
2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetic acid
CID 3246319
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18743143
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 22654928
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate
CID 162043486
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 175735388
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid?
The IUPAC name of (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid (CID 148663177) is (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid?
The canonical SMILES for (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid is NC(=O)C[C@H](CC(=O)C[C@@H](CC(=O)O)C(=O)O)C(=O)NCC(=O)[C@@H](N)CO.
What is the InChIKey of (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid?
The InChIKey is NOEZFRXYMGBEES-NRPADANISA-N. The full InChI is InChI=1S/C15H23N3O9/c16-10(6-19)11(21)5-18-14(25)7(3-12(17)22)1-9(20)2-8(15(26)27)4-13(23)24/h7-8,10,19H,1-6,16H2,(H2,17,22)(H,18,25)(H,23,24)(H,26,27)/t7-,8-,10-/m0/s1.
What are the key properties of (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid?
(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid has a molecular weight of 389.36 g/mol, XLogP of -2.99, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid is sourced from PubChem (CID 148663177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).