(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid

C7H13ClN2O3 — CID 102019018

IUPAC(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNCl)C(=O)O
InChIInChI=1S/C7H13ClN2O3/c1-4(2)6(7(12)13)10-5(11)3-9-8/h4,6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyOZGSAZBTLMHSHZ-LURJTMIESA-N
MW208.64 g/mol
LogP-0.04
Rot. Bonds5

About (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid (PubChem CID 102019018) has the molecular formula C7H13ClN2O3 and a molecular weight of 208.64 g/mol. Its IUPAC name is (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
PubChem CID102019018
Molecular FormulaC7H13ClN2O3
Molecular Weight208.64 g/mol
Exact Mass208.06
IUPAC Name(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNCl)C(=O)O
InChIInChI=1S/C7H13ClN2O3/c1-4(2)6(7(12)13)10-5(11)3-9-8/h4,6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyOZGSAZBTLMHSHZ-LURJTMIESA-N
XLogP-0.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79279619
(2R)-3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278244
(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
CID 18639227
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
CID 91122441
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
3-methyl-2-[(2-propan-2-yloxyacetyl)amino]butanoic acid
CID 20799020
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 23206113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid (CID 102019018) is (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNCl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is OZGSAZBTLMHSHZ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13ClN2O3/c1-4(2)6(7(12)13)10-5(11)3-9-8/h4,6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 208.64 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102019018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).