(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

C10H18N4O6S — CID 175707139

IUPAC(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C10H18N4O6S/c11-1-7(16)12-2-8(17)13-5(3-15)9(18)14-6(4-21)10(19)20/h5-6,15,21H,1-4,11H2,(H,12,16)(H,13,17)(H,14,18)(H,19,20)/t5-,6-/m0/s1
InChIKeyNGIRJBVSTZMFSN-WDSKDSINSA-N
MW322.34 g/mol
LogP-3.96
Rot. Bonds9

About (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175707139) has the molecular formula C10H18N4O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID175707139
Molecular FormulaC10H18N4O6S
Molecular Weight322.34 g/mol
Exact Mass322.09
IUPAC Name(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C10H18N4O6S/c11-1-7(16)12-2-8(17)13-5(3-15)9(18)14-6(4-21)10(19)20/h5-6,15,21H,1-4,11H2,(H,12,16)(H,13,17)(H,14,18)(H,19,20)/t5-,6-/m0/s1
InChIKeyNGIRJBVSTZMFSN-WDSKDSINSA-N
XLogP-3.96
TPSA170.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.34
LogP ≤ 5-3.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
(4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859111
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22016201
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18487801
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 71418503
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18487745
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18235460
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145434364
2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18221139
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18486645
2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175824631

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid (CID 175707139) is (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NGIRJBVSTZMFSN-WDSKDSINSA-N. The full InChI is InChI=1S/C10H18N4O6S/c11-1-7(16)12-2-8(17)13-5(3-15)9(18)14-6(4-21)10(19)20/h5-6,15,21H,1-4,11H2,(H,12,16)(H,13,17)(H,14,18)(H,19,20)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 322.34 g/mol, XLogP of -3.96, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175707139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).