(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid

C30H40N2O6 — CID 118536535

IUPAC(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(O)[C@@](C(=O)O)(C(C)C)C(C)(C)C
InChIInChI=1S/C30H40N2O6/c1-18(2)16-25(26(33)32(37)30(19(3)4,27(34)35)29(5,6)7)31-28(36)38-17-24-22-14-10-8-12-20(22)21-13-9-11-15-23(21)24/h8-15,18-19,24-25,37H,16-17H2,1-7H3,(H,31,36)(H,34,35)/t25-,30+/m0/s1
InChIKeyRVUWLZDAVBNAAN-SETSBSEESA-N
MW524.66 g/mol
LogP5.68
Rot. Bonds9

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid (PubChem CID 118536535) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid
PubChem CID118536535
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(O)[C@@](C(=O)O)(C(C)C)C(C)(C)C
InChIInChI=1S/C30H40N2O6/c1-18(2)16-25(26(33)32(37)30(19(3)4,27(34)35)29(5,6)7)31-28(36)38-17-24-22-14-10-8-12-20(22)21-13-9-11-15-23(21)24/h8-15,18-19,24-25,37H,16-17H2,1-7H3,(H,31,36)(H,34,35)/t25-,30+/m0/s1
InChIKeyRVUWLZDAVBNAAN-SETSBSEESA-N
XLogP5.68
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 51341573
(2R,4S)-2-tert-butyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 95048681
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid
CID 165478850
tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
CID 75365719
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
CID 146417908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid (CID 118536535) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(O)[C@@](C(=O)O)(C(C)C)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid?
The InChIKey is RVUWLZDAVBNAAN-SETSBSEESA-N. The full InChI is InChI=1S/C30H40N2O6/c1-18(2)16-25(26(33)32(37)30(19(3)4,27(34)35)29(5,6)7)31-28(36)38-17-24-22-14-10-8-12-20(22)21-13-9-11-15-23(21)24/h8-15,18-19,24-25,37H,16-17H2,1-7H3,(H,31,36)(H,34,35)/t25-,30+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid?
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid has a molecular weight of 524.66 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 118536535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).