benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate

C16H24N4O3 — CID 70890702

IUPACbenzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate
SMILESN[C@@H]1CN(C(=O)CC[C@H](N)C(=O)OCc2ccccc2)C[C@@H]1N
InChIInChI=1S/C16H24N4O3/c17-12(16(22)23-10-11-4-2-1-3-5-11)6-7-15(21)20-8-13(18)14(19)9-20/h1-5,12-14H,6-10,17-19H2/t12-,13-,14+/m0/s1
InChIKeyAAMDWVDVHNJNQG-MELADBBJSA-N
MW320.39 g/mol
LogP-0.67
Rot. Bonds6

About benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate

benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate (PubChem CID 70890702) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate
PubChem CID70890702
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Namebenzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate
SMILESN[C@@H]1CN(C(=O)CC[C@H](N)C(=O)OCc2ccccc2)C[C@@H]1N
InChIInChI=1S/C16H24N4O3/c17-12(16(22)23-10-11-4-2-1-3-5-11)6-7-15(21)20-8-13(18)14(19)9-20/h1-5,12-14H,6-10,17-19H2/t12-,13-,14+/m0/s1
InChIKeyAAMDWVDVHNJNQG-MELADBBJSA-N
XLogP-0.67
TPSA124.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
CID 75982869
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-4-iodobutanoate
CID 141050594
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate (CID 70890702) is benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate is N[C@@H]1CN(C(=O)CC[C@H](N)C(=O)OCc2ccccc2)C[C@@H]1N.
What is the InChIKey of benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate?
The InChIKey is AAMDWVDVHNJNQG-MELADBBJSA-N. The full InChI is InChI=1S/C16H24N4O3/c17-12(16(22)23-10-11-4-2-1-3-5-11)6-7-15(21)20-8-13(18)14(19)9-20/h1-5,12-14H,6-10,17-19H2/t12-,13-,14+/m0/s1.
What are the key properties of benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate?
benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate has a molecular weight of 320.39 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 70890702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).