(2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid

C25H33N3O3 — CID 132608283

IUPAC(2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@H](C)NC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33N3O3/c1-16(2)21(24(30)31)27-22(18-12-8-7-9-13-18)19-14-10-11-15-20(19)26-23(29)17(3)28-25(4,5)6/h7-17,21,28H,1-6H3,(H,26,29)(H,30,31)/b27-22+/t17-,21-/m0/s1
InChIKeyBXVGXYRSTQTSCE-UNLKDHEJSA-N
MW423.56 g/mol
LogP4.35
Rot. Bonds8

About (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid

(2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid (PubChem CID 132608283) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid
PubChem CID132608283
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@H](C)NC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33N3O3/c1-16(2)21(24(30)31)27-22(18-12-8-7-9-13-18)19-14-10-11-15-20(19)26-23(29)17(3)28-25(4,5)6/h7-17,21,28H,1-6H3,(H,26,29)(H,30,31)/b27-22+/t17-,21-/m0/s1
InChIKeyBXVGXYRSTQTSCE-UNLKDHEJSA-N
XLogP4.35
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid (CID 132608283) is (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid is CC(C)[C@H](/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@H](C)NC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid?
The InChIKey is BXVGXYRSTQTSCE-UNLKDHEJSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-16(2)21(24(30)31)27-22(18-12-8-7-9-13-18)19-14-10-11-15-20(19)26-23(29)17(3)28-25(4,5)6/h7-17,21,28H,1-6H3,(H,26,29)(H,30,31)/b27-22+/t17-,21-/m0/s1.
What are the key properties of (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid?
(2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid has a molecular weight of 423.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-[[(2S)-2-(tert-butylamino)propanoyl]amino]phenyl]-phenylmethylidene]amino]-3-methylbutanoic acid is sourced from PubChem (CID 132608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).