2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid

C14H19ClN2O3 — CID 61161477

IUPAC2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)12(16)13(20)17(8-11(18)19)10-6-4-5-9(15)7-10/h4-7,12H,8,16H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyQEZDIWMUQASISP-GFCCVEGCSA-N
MW298.77 g/mol
LogP2.13
Rot. Bonds4

About 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid

2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid (PubChem CID 61161477) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
PubChem CID61161477
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
SMILESCC(C)(C)[C@H](N)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)12(16)13(20)17(8-11(18)19)10-6-4-5-9(15)7-10/h4-7,12H,8,16H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyQEZDIWMUQASISP-GFCCVEGCSA-N
XLogP2.13
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid
CID 115432306
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202960
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
CID 104763947
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid?
The IUPAC name of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid (CID 61161477) is 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid.
What is the SMILES notation for 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid?
The canonical SMILES for 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid is CC(C)(C)[C@H](N)C(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid?
The InChIKey is QEZDIWMUQASISP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,3)12(16)13(20)17(8-11(18)19)10-6-4-5-9(15)7-10/h4-7,12H,8,16H2,1-3H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid?
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid has a molecular weight of 298.77 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid is sourced from PubChem (CID 61161477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).