(2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane

C26H41BrN2O4 — CID 159878387

IUPAC(2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane
SMILESBrc1ccccc1.CC.CC(C)(C)[C@H](N)C(=O)O.CC(C)(C)[C@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2.C6H5Br.C6H13NO2.C2H6/c1-12(2,3)10(11(14)15)13-9-7-5-4-6-8-9;7-6-4-2-1-3-5-6;1-6(2,3)4(7)5(8)9;1-2/h4-8,10,13H,1-3H3,(H,14,15);1-5H;4H,7H2,1-3H3,(H,8,9);1-2H3/t10-;;4-;/m1.1./s1
InChIKeyNTFCDSXVRMINOO-QUVLSAAGSA-N
MW525.53 g/mol
LogP6.52
Rot. Bonds4

About (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane

(2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane (PubChem CID 159878387) has the molecular formula C26H41BrN2O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane
PubChem CID159878387
Molecular FormulaC26H41BrN2O4
Molecular Weight525.53 g/mol
Exact Mass524.22
IUPAC Name(2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane
SMILESBrc1ccccc1.CC.CC(C)(C)[C@H](N)C(=O)O.CC(C)(C)[C@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2.C6H5Br.C6H13NO2.C2H6/c1-12(2,3)10(11(14)15)13-9-7-5-4-6-8-9;7-6-4-2-1-3-5-6;1-6(2,3)4(7)5(8)9;1-2/h4-8,10,13H,1-3H3,(H,14,15);1-5H;4H,7H2,1-3H3,(H,8,9);1-2H3/t10-;;4-;/m1.1./s1
InChIKeyNTFCDSXVRMINOO-QUVLSAAGSA-N
XLogP6.52
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-3,3-dimethylbutanamide
CID 61324562
2-[(2-amino-2-phenylacetyl)amino]-3,3-dimethylbutanoic acid
CID 61159659
2-aminopropanoic acid;bromobenzene
CID 174728790
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
2-[(5-bromo-2-pyridinyl)amino]-3,3-dimethylbutanoic acid
CID 121472169
bromobenzene;2-methylpropanoic acid
CID 161414632
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442978
2-amino-N-(2,6-dibromophenyl)-3,3-dimethylbutanamide
CID 107599700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane?
The IUPAC name of (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane (CID 159878387) is (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane.
What is the SMILES notation for (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane?
The canonical SMILES for (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane is Brc1ccccc1.CC.CC(C)(C)[C@H](N)C(=O)O.CC(C)(C)[C@H](Nc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane?
The InChIKey is NTFCDSXVRMINOO-QUVLSAAGSA-N. The full InChI is InChI=1S/C12H17NO2.C6H5Br.C6H13NO2.C2H6/c1-12(2,3)10(11(14)15)13-9-7-5-4-6-8-9;7-6-4-2-1-3-5-6;1-6(2,3)4(7)5(8)9;1-2/h4-8,10,13H,1-3H3,(H,14,15);1-5H;4H,7H2,1-3H3,(H,8,9);1-2H3/t10-;;4-;/m1.1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane?
(2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane has a molecular weight of 525.53 g/mol, XLogP of 6.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethylbutanoic acid;(2S)-2-anilino-3,3-dimethylbutanoic acid;bromobenzene;ethane is sourced from PubChem (CID 159878387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).