(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C12H21N5O7 — CID 145454089

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H21N5O7/c13-5(3-9(15)20)10(21)16-6(1-2-8(14)19)11(22)17-7(4-18)12(23)24/h5-7,18H,1-4,13H2,(H2,14,19)(H2,15,20)(H,16,21)(H,17,22)(H,23,24)/t5-,6-,7-/m0/s1
InChIKeyKUYKVGODHGHFDI-ACZMJKKPSA-N
MW347.33 g/mol
LogP-4.50
Rot. Bonds11

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 145454089) has the molecular formula C12H21N5O7 and a molecular weight of 347.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID145454089
Molecular FormulaC12H21N5O7
Molecular Weight347.33 g/mol
Exact Mass347.14
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H21N5O7/c13-5(3-9(15)20)10(21)16-6(1-2-8(14)19)11(22)17-7(4-18)12(23)24/h5-7,18H,1-4,13H2,(H2,14,19)(H2,15,20)(H,16,21)(H,17,22)(H,23,24)/t5-,6-,7-/m0/s1
InChIKeyKUYKVGODHGHFDI-ACZMJKKPSA-N
XLogP-4.50
TPSA227.93 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.33
LogP ≤ 5-4.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252624
5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18219092
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22652215
2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18220633
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22659792
4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22654515
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18249202
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22655007
2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18220554
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263785
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478897
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 145454089) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is KUYKVGODHGHFDI-ACZMJKKPSA-N. The full InChI is InChI=1S/C12H21N5O7/c13-5(3-9(15)20)10(21)16-6(1-2-8(14)19)11(22)17-7(4-18)12(23)24/h5-7,18H,1-4,13H2,(H2,14,19)(H2,15,20)(H,16,21)(H,17,22)(H,23,24)/t5-,6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 347.33 g/mol, XLogP of -4.50, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145454089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).